# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_XWT_423K
_database_code_depnum_ccdc_archive 'CCDC 2040308'
loop_
_audit_author_name
_audit_author_address
'Zhong-Xia Wang'
;Nanchang University
China
;
_audit_update_record             
;
2021-02-02 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C18 H16 O P), O4 S'
_chemical_formula_sum            'C36 H32 O6 P2 S'
_chemical_formula_weight         654.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   20.3657(15)
_cell_length_b                   33.018(3)
_cell_length_c                   10.0713(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6772.4(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    423(2)
_cell_measurement_reflns_used    2615
_cell_measurement_theta_min      2.3140
_cell_measurement_theta_max      28.5470

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_F_000             2736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.234
_shelx_estimated_absorpt_T_min   0.933
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      423(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7688
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.339
_diffrn_reflns_theta_max         31.015
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.805
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.805
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.806
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3807
_reflns_number_gt                2306
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.906
_reflns_Friedel_fraction_max     0.807
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0653P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.06(14)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3807
_refine_ls_number_parameters     223
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.1261
_refine_ls_wR_factor_gt          0.1112
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.0000 0.0000 0.48483(17) 0.1013(5) Uani 1 2 d S TU P . .
P1 P -0.12701(4) 0.17429(3) 0.92952(9) 0.0753(3) Uani 1 1 d . . . . .
O1 O -0.17776(16) 0.20538(9) 0.9623(3) 0.1053(10) Uani 1 1 d . . . . .
H1B H -0.1841 0.2071 1.0455 0.126 Uiso 0.5 1 d R U P . .
H1A H -0.1710 0.2177 1.0351 0.126 Uiso 0.5 1 d R U P . .
O2 O 0.0416(7) 0.0322(4) 0.4532(11) 0.167(3) Uani 0.5 1 d . U P . .
O3 O 0.0333(7) -0.0374(3) 0.4435(14) 0.180(3) Uani 0.5 1 d . U P . .
O4 O -0.0603(3) 0.0001(3) 0.3968(9) 0.126(2) Uani 0.5 1 d . U P . .
O5 O 0.0047(15) -0.0059(8) 0.6146(11) 0.254(9) Uani 0.5 1 d . . P . .
C1 C -0.13523(18) 0.13016(12) 1.0309(4) 0.0742(9) Uani 1 1 d . . . . .
C2 C -0.1952(2) 0.12196(15) 1.0877(4) 0.0874(11) Uani 1 1 d . . . . .
H2 H -0.2302 0.1396 1.0748 0.105 Uiso 1 1 calc R U . . .
C3 C -0.2036(2) 0.08774(17) 1.1633(5) 0.1057(14) Uani 1 1 d . . . . .
H3 H -0.2446 0.0821 1.1994 0.127 Uiso 1 1 calc R U . . .
C4 C -0.1522(3) 0.06183(16) 1.1861(5) 0.1048(14) Uani 1 1 d . . . . .
H4 H -0.1581 0.0389 1.2383 0.126 Uiso 1 1 calc R U . . .
C5 C -0.0932(2) 0.06977(16) 1.1329(5) 0.1045(15) Uani 1 1 d . . . . .
H5 H -0.0582 0.0523 1.1488 0.125 Uiso 1 1 calc R U . . .
C6 C -0.0840(2) 0.10355(14) 1.0549(5) 0.0928(12) Uani 1 1 d . . . . .
H6 H -0.0429 0.1085 1.0179 0.111 Uiso 1 1 calc R U . . .
C7 C -0.04435(17) 0.19302(11) 0.9486(4) 0.0767(9) Uani 1 1 d . . . . .
C8 C -0.0193(3) 0.19978(16) 1.0720(5) 0.1061(14) Uani 1 1 d . . . . .
H8 H -0.0434 0.1925 1.1467 0.127 Uiso 1 1 calc R U . . .
C9 C 0.0412(3) 0.21711(19) 1.0867(6) 0.1238(19) Uani 1 1 d . . . . .
H9 H 0.0578 0.2213 1.1716 0.149 Uiso 1 1 calc R U . . .
C10 C 0.0770(3) 0.22825(18) 0.9806(8) 0.1264(19) Uani 1 1 d . . . . .
H10 H 0.1177 0.2406 0.9924 0.152 Uiso 1 1 calc R U . . .
C11 C 0.0535(3) 0.2214(2) 0.8550(7) 0.1281(19) Uani 1 1 d . . . . .
H11 H 0.0784 0.2283 0.7810 0.154 Uiso 1 1 calc R U . . .
C12 C -0.0076(2) 0.20391(17) 0.8400(5) 0.1047(14) Uani 1 1 d . . . . .
H12 H -0.0242 0.1995 0.7552 0.126 Uiso 1 1 calc R U . . .
C13 C -0.13671(19) 0.16009(14) 0.7582(4) 0.0841(11) Uani 1 1 d . . . . .
C14 C -0.1735(2) 0.18414(18) 0.6766(5) 0.1170(17) Uani 1 1 d . . . . .
H14 H -0.1947 0.2069 0.7100 0.140 Uiso 1 1 calc R U . . .
C15 C -0.1789(4) 0.1739(3) 0.5402(7) 0.143(3) Uani 1 1 d . U . . .
H15 H -0.2048 0.1894 0.4837 0.172 Uiso 1 1 calc R U . . .
C16 C -0.1466(5) 0.1417(3) 0.4934(8) 0.154(3) Uani 1 1 d . U . . .
H16 H -0.1489 0.1358 0.4032 0.185 Uiso 1 1 calc R U . . .
C17 C -0.1111(4) 0.1177(3) 0.5730(7) 0.153(3) Uani 1 1 d . . . . .
H17 H -0.0899 0.0950 0.5387 0.184 Uiso 1 1 calc R U . . .
C18 C -0.1063(3) 0.12670(18) 0.7038(5) 0.1128(15) Uani 1 1 d . . . . .
H18 H -0.0816 0.1099 0.7586 0.135 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O5 1.325(10) 2 ?
S1 O5 1.325(10) . ?
S1 O2 1.395(8) 2 ?
S1 O2 1.395(8) . ?
S1 O3 1.469(10) . ?
S1 O3 1.469(10) 2 ?
S1 O4 1.515(7) 2 ?
S1 O4 1.515(7) . ?
P1 O1 1.494(3) . ?
P1 C1 1.787(4) . ?
P1 C13 1.799(4) . ?
P1 C7 1.804(4) . ?
O2 O4 1.267(13) 2 ?
O2 O3 1.538(16) 2 ?
O3 O4 1.427(15) 2 ?
O3 O2 1.538(16) 2 ?
O4 O2 1.267(13) 2 ?
O4 O3 1.427(15) 2 ?
O5 O5 0.44(6) 2 ?
C1 C2 1.376(5) . ?
C1 C6 1.386(5) . ?
C2 C3 1.373(7) . ?
C3 C4 1.372(7) . ?
C4 C5 1.341(7) . ?
C5 C6 1.377(6) . ?
C7 C8 1.363(6) . ?
C7 C12 1.373(6) . ?
C8 C9 1.365(8) . ?
C9 C10 1.346(9) . ?
C10 C11 1.372(9) . ?
C11 C12 1.381(7) . ?
C13 C14 1.367(6) . ?
C13 C18 1.378(7) . ?
C14 C15 1.420(9) . ?
C15 C16 1.334(11) . ?
C16 C17 1.340(11) . ?
C17 C18 1.355(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 S1 O5 19(3) 2 . ?
O5 S1 O2 107.1(12) 2 2 ?
O5 S1 O2 99.0(12) . 2 ?
O5 S1 O2 99.0(12) 2 . ?
O5 S1 O2 107.1(12) . . ?
O2 S1 O2 153.6(9) 2 . ?
O5 S1 O3 115.9(15) 2 . ?
O5 S1 O3 97.0(15) . . ?
O2 S1 O3 64.9(7) 2 . ?
O2 S1 O3 107.1(7) . . ?
O5 S1 O3 97.0(15) 2 2 ?
O5 S1 O3 115.9(15) . 2 ?
O2 S1 O3 107.1(7) 2 2 ?
O2 S1 O3 64.9(7) . 2 ?
O3 S1 O3 147.1(11) . 2 ?
O5 S1 O4 129.5(14) 2 2 ?
O5 S1 O4 121.2(14) . 2 ?
O2 S1 O4 110.9(6) 2 2 ?
O2 S1 O4 51.4(6) . 2 ?
O3 S1 O4 57.1(7) . 2 ?
O3 S1 O4 102.2(6) 2 2 ?
O5 S1 O4 121.2(14) 2 . ?
O5 S1 O4 129.5(14) . . ?
O2 S1 O4 51.4(6) 2 . ?
O2 S1 O4 110.9(6) . . ?
O3 S1 O4 102.2(6) . . ?
O3 S1 O4 57.1(7) 2 . ?
O4 S1 O4 108.4(7) 2 . ?
O1 P1 C1 111.67(18) . . ?
O1 P1 C13 108.3(2) . . ?
C1 P1 C13 108.98(19) . . ?
O1 P1 C7 112.75(19) . . ?
C1 P1 C7 107.84(17) . . ?
C13 P1 C7 107.10(18) . . ?
O4 O2 S1 69.2(6) 2 . ?
O4 O2 O3 111.4(8) 2 2 ?
S1 O2 O3 59.9(6) . 2 ?
O4 O3 S1 63.1(5) 2 . ?
O4 O3 O2 107.8(8) 2 2 ?
S1 O3 O2 55.2(5) . 2 ?
O2 O4 O3 117.5(9) 2 2 ?
O2 O4 S1 59.4(5) 2 . ?
O3 O4 S1 59.8(6) 2 . ?
O5 O5 S1 80.5(14) 2 . ?
C2 C1 C6 118.1(4) . . ?
C2 C1 P1 118.8(3) . . ?
C6 C1 P1 123.1(3) . . ?
C3 C2 C1 120.2(4) . . ?
C4 C3 C2 120.8(4) . . ?
C5 C4 C3 119.7(4) . . ?
C4 C5 C6 120.6(4) . . ?
C5 C6 C1 120.7(4) . . ?
C8 C7 C12 118.7(4) . . ?
C8 C7 P1 120.2(3) . . ?
C12 C7 P1 120.9(3) . . ?
C7 C8 C9 120.4(5) . . ?
C10 C9 C8 121.2(5) . . ?
C9 C10 C11 119.9(5) . . ?
C10 C11 C12 119.0(5) . . ?
C7 C12 C11 120.9(5) . . ?
C14 C13 C18 118.2(5) . . ?
C14 C13 P1 119.1(4) . . ?
C18 C13 P1 122.7(3) . . ?
C13 C14 C15 119.0(6) . . ?
C16 C15 C14 119.6(7) . . ?
C15 C16 C17 121.7(7) . . ?
C16 C17 C18 119.4(8) . . ?
C17 C18 C13 122.0(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 S1 O2 O4 134.2(16) 2 . . 2 ?
O5 S1 O2 O4 116.6(16) . . . 2 ?
O2 S1 O2 O4 -54.4(5) 2 . . 2 ?
O3 S1 O2 O4 13.4(9) . . . 2 ?
O3 S1 O2 O4 -132.2(9) 2 . . 2 ?
O4 S1 O2 O4 -97.3(9) . . . 2 ?
O5 S1 O2 O3 -93.5(16) 2 . . 2 ?
O5 S1 O2 O3 -111.1(16) . . . 2 ?
O2 S1 O2 O3 77.8(7) 2 . . 2 ?
O3 S1 O2 O3 145.7(11) . . . 2 ?
O4 S1 O2 O3 132.2(9) 2 . . 2 ?
O4 S1 O2 O3 34.9(8) . . . 2 ?
O5 S1 O3 O4 -121.9(15) 2 . . 2 ?
O5 S1 O3 O4 -122.8(13) . . . 2 ?
O2 S1 O3 O4 140.5(9) 2 . . 2 ?
O2 S1 O3 O4 -12.5(8) . . . 2 ?
O3 S1 O3 O4 57.6(5) 2 . . 2 ?
O4 S1 O3 O4 104.1(9) . . . 2 ?
O5 S1 O3 O2 97.7(15) 2 . . 2 ?
O5 S1 O3 O2 96.7(13) . . . 2 ?
O2 S1 O3 O2 -153.0(10) . . . 2 ?
O3 S1 O3 O2 -82.8(6) 2 . . 2 ?
O4 S1 O3 O2 -140.5(9) 2 . . 2 ?
O4 S1 O3 O2 -36.3(7) . . . 2 ?
O5 S1 O4 O2 -87.5(15) 2 . . 2 ?
O5 S1 O4 O2 -66.5(18) . . . 2 ?
O2 S1 O4 O2 157.2(8) . . . 2 ?
O3 S1 O4 O2 43.3(9) . . . 2 ?
O3 S1 O4 O2 -164.7(10) 2 . . 2 ?
O4 S1 O4 O2 102.4(7) 2 . . 2 ?
O5 S1 O4 O3 77.2(16) 2 . . 2 ?
O5 S1 O4 O3 98.1(18) . . . 2 ?
O2 S1 O4 O3 164.7(10) 2 . . 2 ?
O2 S1 O4 O3 -38.1(9) . . . 2 ?
O3 S1 O4 O3 -152.0(10) . . . 2 ?
O4 S1 O4 O3 -92.9(7) 2 . . 2 ?
O2 S1 O5 O5 -117(7) 2 . . 2 ?
O2 S1 O5 O5 67(8) . . . 2 ?
O3 S1 O5 O5 177(7) . . . 2 ?
O3 S1 O5 O5 -3(8) 2 . . 2 ?
O4 S1 O5 O5 122(7) 2 . . 2 ?
O4 S1 O5 O5 -71(8) . . . 2 ?
O1 P1 C1 C2 23.2(4) . . . . ?
C13 P1 C1 C2 -96.4(4) . . . . ?
C7 P1 C1 C2 147.6(3) . . . . ?
O1 P1 C1 C6 -157.1(4) . . . . ?
C13 P1 C1 C6 83.3(4) . . . . ?
C7 P1 C1 C6 -32.7(4) . . . . ?
C6 C1 C2 C3 -1.4(6) . . . . ?
P1 C1 C2 C3 178.3(4) . . . . ?
C1 C2 C3 C4 1.6(7) . . . . ?
C2 C3 C4 C5 -0.7(8) . . . . ?
C3 C4 C5 C6 -0.4(8) . . . . ?
C4 C5 C6 C1 0.6(7) . . . . ?
C2 C1 C6 C5 0.3(7) . . . . ?
P1 C1 C6 C5 -179.4(4) . . . . ?
O1 P1 C7 C8 71.8(4) . . . . ?
C1 P1 C7 C8 -52.0(4) . . . . ?
C13 P1 C7 C8 -169.1(4) . . . . ?
O1 P1 C7 C12 -102.7(4) . . . . ?
C1 P1 C7 C12 133.5(4) . . . . ?
C13 P1 C7 C12 16.4(4) . . . . ?
C12 C7 C8 C9 0.1(7) . . . . ?
P1 C7 C8 C9 -174.5(4) . . . . ?
C7 C8 C9 C10 0.6(9) . . . . ?
C8 C9 C10 C11 -1.5(10) . . . . ?
C9 C10 C11 C12 1.6(10) . . . . ?
C8 C7 C12 C11 0.0(7) . . . . ?
P1 C7 C12 C11 174.6(5) . . . . ?
C10 C11 C12 C7 -0.9(9) . . . . ?
O1 P1 C13 C14 15.6(4) . . . . ?
C1 P1 C13 C14 137.3(3) . . . . ?
C7 P1 C13 C14 -106.3(4) . . . . ?
O1 P1 C13 C18 -167.1(4) . . . . ?
C1 P1 C13 C18 -45.4(4) . . . . ?
C7 P1 C13 C18 71.0(4) . . . . ?
C18 C13 C14 C15 0.0(7) . . . . ?
P1 C13 C14 C15 177.4(4) . . . . ?
C13 C14 C15 C16 -1.9(9) . . . . ?
C14 C15 C16 C17 2.8(12) . . . . ?
C15 C16 C17 C18 -1.7(12) . . . . ?
C16 C17 C18 C13 -0.2(10) . . . . ?
C14 C13 C18 C17 1.0(8) . . . . ?
P1 C13 C18 C17 -176.2(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1B O2 0.85 1.70 2.539(11) 168.1 11_455
O1 H1A O4 0.85 1.60 2.387(10) 152.6 12_455

_refine_diff_density_max         0.216
_refine_diff_density_min         -0.165
_refine_diff_density_rms         0.030



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_XWT_293K
_database_code_depnum_ccdc_archive 'CCDC 2040309'
loop_
_audit_author_name
_audit_author_address
'Zhong-Xia Wang'
;Nanchang University
China
;
_audit_update_record             
;
2021-02-02 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C18 H16 O P), O4 S'
_chemical_formula_sum            'C36 H32 O6 P2 S'
_chemical_formula_weight         654.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   20.1201(18)
_cell_length_b                   32.676(3)
_cell_length_c                   10.0411(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6601.4(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4178
_cell_measurement_theta_min      2.3220
_cell_measurement_theta_max      29.7630

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_F_000             2736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.240
_shelx_estimated_absorpt_T_min   0.931
_shelx_estimated_absorpt_T_max   0.954
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.944
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            7299
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.351
_diffrn_reflns_theta_max         31.002
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.795
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.795
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.641
_diffrn_reflns_point_group_measured_fraction_full 0.886
_reflns_number_total             3379
_reflns_number_gt                2743
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.532
_reflns_Friedel_fraction_max     0.469
_reflns_Friedel_fraction_full    0.762

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0624P)²+1.5593P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 931 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3379
_refine_ls_number_parameters     222
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.1046
_refine_ls_wR_factor_gt          0.0989
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.37853(4) 0.07632(2) 0.07148(7) 0.04603(19) Uani 1 1 d . . . . .
C1 C 0.38744(14) 0.12084(9) -0.0320(3) 0.0456(6) Uani 1 1 d . . . . .
O1 O 0.42987(12) 0.04455(7) 0.0391(3) 0.0654(6) Uani 1 1 d . . . . .
H1A H 0.4233 0.0328 -0.0352 0.079 Uiso 0.5 1 d R U P . .
H1B H 0.4379 0.0437 -0.0439 0.079 Uiso 0.5 1 d R U P . .
C13 C 0.38792(15) 0.09081(11) 0.2430(3) 0.0540(7) Uani 1 1 d . . . . .
C7 C 0.29504(14) 0.05737(8) 0.0528(3) 0.0465(6) Uani 1 1 d . . . . .
C11 C 0.19690(18) 0.02652(13) 0.1456(4) 0.0724(10) Uani 1 1 d . . . . .
H11 H 0.1728 0.0178 0.2194 0.087 Uiso 1 1 calc R U . . .
C2 C 0.44906(15) 0.12907(10) -0.0881(3) 0.0525(7) Uani 1 1 d . . . . .
H2 H 0.4845 0.1114 -0.0729 0.063 Uiso 1 1 calc R U . . .
C6 C 0.33521(16) 0.14762(10) -0.0569(3) 0.0572(8) Uani 1 1 d . . . . .
H6 H 0.2936 0.1425 -0.0202 0.069 Uiso 1 1 calc R U . . .
C12 C 0.25849(16) 0.04510(11) 0.1619(4) 0.0607(8) Uani 1 1 d . . . . .
H12 H 0.2752 0.0493 0.2472 0.073 Uiso 1 1 calc R U . . .
C3 C 0.45807(18) 0.16334(11) -0.1660(4) 0.0638(8) Uani 1 1 d . . . . .
H3 H 0.4996 0.1687 -0.2027 0.077 Uiso 1 1 calc R U . . .
C8 C 0.26914(19) 0.05146(11) -0.0740(4) 0.0634(8) Uani 1 1 d . . . . .
H8 H 0.2932 0.0596 -0.1485 0.076 Uiso 1 1 calc R U . . .
C18 C 0.3559(2) 0.12515(12) 0.2954(4) 0.0710(10) Uani 1 1 d . . . . .
H18 H 0.3311 0.1420 0.2399 0.085 Uiso 1 1 calc R U . . .
C4 C 0.40615(19) 0.18958(11) -0.1900(3) 0.0632(8) Uani 1 1 d . . . . .
H4 H 0.4126 0.2126 -0.2429 0.076 Uiso 1 1 calc R U . . .
C9 C 0.2075(2) 0.03344(11) -0.0888(4) 0.0742(11) Uani 1 1 d . . . . .
H9 H 0.1901 0.0297 -0.1737 0.089 Uiso 1 1 calc R U . . .
C14 C 0.42542(18) 0.06664(13) 0.3263(4) 0.0731(10) Uani 1 1 d . . . . .
H14 H 0.4471 0.0436 0.2935 0.088 Uiso 1 1 calc R U . . .
C5 C 0.34474(18) 0.18195(11) -0.1360(4) 0.0647(9) Uani 1 1 d . . . . .
H5 H 0.3096 0.1997 -0.1525 0.078 Uiso 1 1 calc R U . . .
C15 C 0.4304(3) 0.07731(19) 0.4619(5) 0.1021(17) Uani 1 1 d . U . . .
H15 H 0.4566 0.0616 0.5186 0.123 Uiso 1 1 calc R U . . .
C17 C 0.3609(3) 0.13408(15) 0.4284(5) 0.0981(16) Uani 1 1 d . . . . .
H17 H 0.3389 0.1568 0.4625 0.118 Uiso 1 1 calc R U . . .
C10 C 0.1718(2) 0.02110(12) 0.0191(5) 0.0738(10) Uani 1 1 d . . . . .
H10 H 0.1304 0.0090 0.0074 0.089 Uiso 1 1 calc R U . . .
C16 C 0.3974(3) 0.1103(2) 0.5107(5) 0.1052(18) Uani 1 1 d . U . . .
H16 H 0.3999 0.1165 0.6009 0.126 Uiso 1 1 calc R U . . .
S1 S 0.2500 0.2500 0.51296(13) 0.0641(3) Uani 1 2 d S T P . .
O2 O 0.2147(6) 0.2149(3) 0.5478(9) 0.130(3) Uani 0.5 1 d . U P . .
O3 O 0.2128(5) 0.2866(3) 0.5518(11) 0.138(3) Uani 0.5 1 d . U P . .
O4 O 0.3122(2) 0.2522(2) 0.5971(8) 0.095(2) Uani 0.5 1 d . . P . .
O5 O 0.2349(6) 0.2555(5) 0.3745(7) 0.114(4) Uani 0.5 1 d . U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O1 1.500(2) . ?
P1 C13 1.796(3) . ?
P1 C1 1.797(3) . ?
P1 C7 1.800(3) . ?
C1 C2 1.388(4) . ?
C1 C6 1.390(4) . ?
C13 C14 1.375(5) . ?
C13 C18 1.397(5) . ?
C7 C12 1.379(5) . ?
C7 C8 1.389(5) . ?
C11 C10 1.378(6) . ?
C11 C12 1.390(5) . ?
C2 C3 1.378(5) . ?
C6 C5 1.388(5) . ?
C3 C4 1.373(5) . ?
C8 C9 1.381(5) . ?
C18 C17 1.370(6) . ?
C4 C5 1.372(5) . ?
C9 C10 1.360(6) . ?
C14 C15 1.410(7) . ?
C15 C16 1.357(8) . ?
C17 C16 1.351(8) . ?
S1 O2 1.393(6) . ?
S1 O2 1.393(6) 14 ?
S1 O5 1.435(8) 14 ?
S1 O5 1.435(8) . ?
S1 O3 1.464(8) 14 ?
S1 O3 1.464(8) . ?
S1 O4 1.512(6) . ?
S1 O4 1.512(6) 14 ?
O2 O4 1.300(11) 14 ?
O2 O3 1.461(14) 14 ?
O3 O4 1.438(13) 14 ?
O3 O2 1.461(14) 14 ?
O4 O2 1.300(11) 14 ?
O4 O3 1.437(13) 14 ?
O5 O5 0.71(2) 14 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 P1 C13 108.52(15) . . ?
O1 P1 C1 111.49(14) . . ?
C13 P1 C1 109.32(15) . . ?
O1 P1 C7 112.45(14) . . ?
C13 P1 C7 106.78(14) . . ?
C1 P1 C7 108.15(13) . . ?
C2 C1 C6 118.7(3) . . ?
C2 C1 P1 118.7(2) . . ?
C6 C1 P1 122.6(2) . . ?
C14 C13 C18 119.0(4) . . ?
C14 C13 P1 119.3(3) . . ?
C18 C13 P1 121.6(2) . . ?
C12 C7 C8 119.2(3) . . ?
C12 C7 P1 121.0(2) . . ?
C8 C7 P1 119.6(2) . . ?
C10 C11 C12 119.4(4) . . ?
C3 C2 C1 120.4(3) . . ?
C5 C6 C1 120.5(3) . . ?
C7 C12 C11 120.6(3) . . ?
C4 C3 C2 120.5(3) . . ?
C9 C8 C7 119.7(3) . . ?
C17 C18 C13 120.3(4) . . ?
C5 C4 C3 120.2(3) . . ?
C10 C9 C8 121.0(4) . . ?
C13 C14 C15 119.0(4) . . ?
C4 C5 C6 119.8(3) . . ?
C16 C15 C14 120.7(4) . . ?
C16 C17 C18 120.9(5) . . ?
C9 C10 C11 120.2(3) . . ?
C17 C16 C15 120.2(5) . . ?
O2 S1 O2 150.9(7) . 14 ?
O2 S1 O5 104.4(8) . 14 ?
O2 S1 O5 103.7(8) 14 14 ?
O2 S1 O5 103.7(8) . . ?
O2 S1 O5 104.4(8) 14 . ?
O5 S1 O5 28.5(8) 14 . ?
O2 S1 O3 61.5(6) . 14 ?
O2 S1 O3 110.1(6) 14 14 ?
O5 S1 O3 92.8(7) 14 14 ?
O5 S1 O3 117.9(7) . 14 ?
O2 S1 O3 110.1(6) . . ?
O2 S1 O3 61.5(6) 14 . ?
O5 S1 O3 117.9(7) 14 . ?
O5 S1 O3 92.8(7) . . ?
O3 S1 O3 149.1(9) 14 . ?
O2 S1 O4 108.7(5) . . ?
O2 S1 O4 53.0(5) 14 . ?
O5 S1 O4 111.9(5) 14 . ?
O5 S1 O4 135.3(6) . . ?
O3 S1 O4 57.8(5) 14 . ?
O3 S1 O4 103.6(4) . . ?
O2 S1 O4 53.0(5) . 14 ?
O2 S1 O4 108.7(5) 14 14 ?
O5 S1 O4 135.3(6) 14 14 ?
O5 S1 O4 111.9(5) . 14 ?
O3 S1 O4 103.6(4) 14 14 ?
O3 S1 O4 57.8(5) . 14 ?
O4 S1 O4 112.0(6) . 14 ?
O4 O2 S1 68.2(4) 14 . ?
O4 O2 O3 115.6(7) 14 14 ?
S1 O2 O3 61.6(5) . 14 ?
O4 O3 O2 109.1(6) 14 14 ?
O4 O3 S1 62.8(4) 14 . ?
O2 O3 S1 56.9(4) 14 . ?
O2 O4 O3 117.6(7) 14 14 ?
O2 O4 S1 58.8(4) 14 . ?
O3 O4 S1 59.5(4) 14 . ?
O5 O5 S1 75.8(4) 14 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 P1 C1 C2 -24.1(3) . . . . ?
C13 P1 C1 C2 95.9(3) . . . . ?
C7 P1 C1 C2 -148.2(3) . . . . ?
O1 P1 C1 C6 156.7(3) . . . . ?
C13 P1 C1 C6 -83.3(3) . . . . ?
C7 P1 C1 C6 32.6(3) . . . . ?
O1 P1 C13 C14 -15.0(3) . . . . ?
C1 P1 C13 C14 -136.8(3) . . . . ?
C7 P1 C13 C14 106.4(3) . . . . ?
O1 P1 C13 C18 167.6(3) . . . . ?
C1 P1 C13 C18 45.8(3) . . . . ?
C7 P1 C13 C18 -70.9(3) . . . . ?
O1 P1 C7 C12 100.3(3) . . . . ?
C13 P1 C7 C12 -18.6(3) . . . . ?
C1 P1 C7 C12 -136.2(3) . . . . ?
O1 P1 C7 C8 -73.8(3) . . . . ?
C13 P1 C7 C8 167.3(2) . . . . ?
C1 P1 C7 C8 49.8(3) . . . . ?
C6 C1 C2 C3 0.4(5) . . . . ?
P1 C1 C2 C3 -178.8(3) . . . . ?
C2 C1 C6 C5 -0.1(5) . . . . ?
P1 C1 C6 C5 179.1(3) . . . . ?
C8 C7 C12 C11 0.9(5) . . . . ?
P1 C7 C12 C11 -173.2(3) . . . . ?
C10 C11 C12 C7 -1.2(6) . . . . ?
C1 C2 C3 C4 -0.5(5) . . . . ?
C12 C7 C8 C9 -0.1(5) . . . . ?
P1 C7 C8 C9 174.1(3) . . . . ?
C14 C13 C18 C17 -1.2(5) . . . . ?
P1 C13 C18 C17 176.2(3) . . . . ?
C2 C3 C4 C5 0.2(6) . . . . ?
C7 C8 C9 C10 -0.4(6) . . . . ?
C18 C13 C14 C15 -0.1(5) . . . . ?
P1 C13 C14 C15 -177.5(3) . . . . ?
C3 C4 C5 C6 0.1(6) . . . . ?
C1 C6 C5 C4 -0.1(5) . . . . ?
C13 C14 C15 C16 1.7(7) . . . . ?
C13 C18 C17 C16 0.8(7) . . . . ?
C8 C9 C10 C11 0.1(6) . . . . ?
C12 C11 C10 C9 0.7(6) . . . . ?
C18 C17 C16 C15 0.8(8) . . . . ?
C14 C15 C16 C17 -2.1(8) . . . . ?
O2 S1 O2 O4 58.2(4) 14 . . 14 ?
O5 S1 O2 O4 -136.5(6) 14 . . 14 ?
O5 S1 O2 O4 -107.2(6) . . . 14 ?
O3 S1 O2 O4 138.2(7) 14 . . 14 ?
O3 S1 O2 O4 -9.0(7) . . . 14 ?
O4 S1 O2 O4 103.9(7) . . . 14 ?
O2 S1 O2 O3 -80.1(5) 14 . . 14 ?
O5 S1 O2 O3 85.2(7) 14 . . 14 ?
O5 S1 O2 O3 114.6(7) . . . 14 ?
O3 S1 O2 O3 -147.2(9) . . . 14 ?
O4 S1 O2 O3 -34.3(6) . . . 14 ?
O4 S1 O2 O3 -138.2(7) 14 . . 14 ?
O2 S1 O3 O4 8.5(7) . . . 14 ?
O2 S1 O3 O4 -140.9(7) 14 . . 14 ?
O5 S1 O3 O4 128.1(8) 14 . . 14 ?
O5 S1 O3 O4 114.2(8) . . . 14 ?
O3 S1 O3 O4 -59.3(4) 14 . . 14 ?
O4 S1 O3 O4 -107.7(7) . . . 14 ?
O2 S1 O3 O2 149.3(8) . . . 14 ?
O5 S1 O3 O2 -91.0(9) 14 . . 14 ?
O5 S1 O3 O2 -104.9(8) . . . 14 ?
O3 S1 O3 O2 81.6(4) 14 . . 14 ?
O4 S1 O3 O2 33.2(6) . . . 14 ?
O4 S1 O3 O2 140.9(7) 14 . . 14 ?
O2 S1 O4 O2 -154.1(7) . . . 14 ?
O5 S1 O4 O2 91.0(10) 14 . . 14 ?
O5 S1 O4 O2 71.4(11) . . . 14 ?
O3 S1 O4 O2 170.0(8) 14 . . 14 ?
O3 S1 O4 O2 -37.0(8) . . . 14 ?
O4 S1 O4 O2 -97.4(6) 14 . . 14 ?
O2 S1 O4 O3 35.8(7) . . . 14 ?
O2 S1 O4 O3 -170.0(8) 14 . . 14 ?
O5 S1 O4 O3 -79.0(9) 14 . . 14 ?
O5 S1 O4 O3 -98.6(11) . . . 14 ?
O3 S1 O4 O3 153.0(8) . . . 14 ?
O4 S1 O4 O3 92.6(5) 14 . . 14 ?
O2 S1 O5 O5 -95(3) . . . 14 ?
O2 S1 O5 O5 92(3) 14 . . 14 ?
O3 S1 O5 O5 -30(3) 14 . . 14 ?
O3 S1 O5 O5 154(3) . . . 14 ?
O4 S1 O5 O5 41(4) . . . 14 ?
O4 S1 O5 O5 -150(3) 14 . . 14 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1A O4 0.85 1.58 2.379(7) 156.5 16_544
O1 H1B O2 0.85 1.70 2.541(8) 169.0 3_554

_refine_diff_density_max         0.263
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.035



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_XWT_293K_D
_database_code_depnum_ccdc_archive 'CCDC 2041866'
loop_
_audit_author_name
_audit_author_address
'Zhong-Xia Wang'
;Nanchang University
China
;
_audit_update_record             
;
2020-12-27 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C18 H15 D O P), O4 S'
_chemical_formula_sum            'C36 H30 D2 O6 P2 S'
_chemical_formula_weight         656.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
D D 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   20.087(3)
_cell_length_b                   32.633(5)
_cell_length_c                   10.0097(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6561.5(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1230
_cell_measurement_theta_min      2.3380
_cell_measurement_theta_max      25.9050

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_F_000             2736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.242
_shelx_estimated_absorpt_T_min   0.931
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.944
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            10172
_diffrn_reflns_av_unetI/netI     0.2125
_diffrn_reflns_av_R_equivalents  0.1478
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.357
_diffrn_reflns_theta_max         31.039
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.821
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.821
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.735
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             3863
_reflns_number_gt                1568
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.704
_reflns_Friedel_fraction_max     0.640
_reflns_Friedel_fraction_full    0.948

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0484P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 418 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.3(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3863
_refine_ls_number_parameters     222
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.2133
_refine_ls_R_factor_gt           0.0785
_refine_ls_wR_factor_ref         0.2011
_refine_ls_wR_factor_gt          0.1566
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.2500 0.7500 0.3925(2) 0.0758(6) Uani 1 2 d DS T P . .
O4 O 0.3110(3) 0.7470(2) 0.3072(9) 0.101(3) Uani 0.5 1 d D . P . .
O5 O 0.2356(5) 0.7443(4) 0.5334(8) 0.126(3) Uani 0.5 1 d D U P . .
C1 C 0.4309(3) 0.92331(19) 0.4427(6) 0.103(2) Uani 1 1 d . U . . .
H1 H 0.4569 0.9392 0.3859 0.123 Uiso 1 1 calc R U . . .
C2 C 0.3988(3) 0.89076(19) 0.3951(8) 0.110(2) Uani 1 1 d . U . . .
H2 H 0.4023 0.8846 0.3047 0.132 Uiso 1 1 calc R U . . .
C3 C 0.4577(3) 0.83674(15) 1.0704(6) 0.0740(17) Uani 1 1 d . . . . .
H3 H 0.4995 0.8310 1.1061 0.089 Uiso 1 1 calc R U . . .
C4 C 0.3608(3) 0.86592(18) 0.4750(7) 0.099(2) Uani 1 1 d . U . . .
H4 H 0.3386 0.8433 0.4402 0.119 Uiso 1 1 calc R U . . .
C5 C 0.1720(3) 0.97868(14) 0.8864(7) 0.0794(18) Uani 1 1 d . . . . .
H5 H 0.1307 0.9910 0.8985 0.095 Uiso 1 1 calc R U . . .
C6 C 0.4255(3) 0.93371(17) 0.5770(6) 0.0868(19) Uani 1 1 d . . . . .
H6 H 0.4468 0.9571 0.6088 0.104 Uiso 1 1 calc R U . . .
C7 C 0.2076(3) 0.96656(15) 0.9933(6) 0.0800(19) Uani 1 1 d . . . . .
H7 H 0.1903 0.9706 1.0785 0.096 Uiso 1 1 calc R U . . .
C8 C 0.4064(2) 0.81076(14) 1.0947(6) 0.0708(16) Uani 1 1 d . . . . .
H8 H 0.4133 0.7876 1.1468 0.085 Uiso 1 1 calc R U . . .
C9 C 0.2579(2) 0.95555(15) 0.7442(6) 0.0688(17) Uani 1 1 d . . . . .
H9 H 0.2753 0.9521 0.6588 0.083 Uiso 1 1 calc R U . . .
C10 C 0.3566(3) 0.87558(16) 0.6078(6) 0.0836(19) Uani 1 1 d . . . . .
H10 H 0.3312 0.8589 0.6635 0.100 Uiso 1 1 calc R U . . .
C11 C 0.3357(2) 0.85253(13) 0.9628(5) 0.0632(15) Uani 1 1 d . . . . .
H11 H 0.2941 0.8574 0.9254 0.076 Uiso 1 1 calc R U . . .
C12 C 0.3450(2) 0.81850(14) 1.0432(5) 0.0674(17) Uani 1 1 d . . . . .
H12 H 0.3096 0.8011 1.0618 0.081 Uiso 1 1 calc R U . . .
C13 C 0.4495(2) 0.87118(14) 0.9946(5) 0.0601(14) Uani 1 1 d . . . . .
H13 H 0.4848 0.8891 0.9809 0.072 Uiso 1 1 calc R U . . .
C14 C 0.1966(3) 0.97299(17) 0.7595(7) 0.0853(19) Uani 1 1 d . . . . .
H14 H 0.1718 0.9809 0.6853 0.102 Uiso 1 1 calc R U . . .
C15 C 0.2683(3) 0.94855(14) 0.9794(6) 0.0685(16) Uani 1 1 d . . . . .
H15 H 0.2921 0.9401 1.0542 0.082 Uiso 1 1 calc R U . . .
C16 C 0.3892(2) 0.90985(14) 0.6632(5) 0.0617(15) Uani 1 1 d . . . . .
C17 C 0.2943(2) 0.94297(12) 0.8529(5) 0.0498(13) Uani 1 1 d . . . . .
C18 C 0.3871(2) 0.87909(12) 0.9377(5) 0.0503(13) Uani 1 1 d . . . . .
O1 O 0.42984(16) 0.95590(8) 0.8659(4) 0.0767(11) Uani 1 1 d . . . . .
D1 D 0.4231 0.9673 0.9409 0.092 Uiso 1 1 d R U . . .
P1 P 0.37824(6) 0.92384(4) 0.83382(14) 0.0559(3) Uani 1 1 d . . . . .
O2 O 0.2116(5) 0.7833(3) 0.3559(13) 0.146(4) Uani 0.5 1 d D U P . .
O3 O 0.2243(6) 0.7140(3) 0.3497(12) 0.147(4) Uani 0.5 1 d D U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O3 1.353(9) . ?
S1 O3 1.353(9) 14_565 ?
S1 O2 1.383(9) . ?
S1 O2 1.383(9) 14_565 ?
S1 O5 1.451(8) . ?
S1 O5 1.451(8) 14_565 ?
S1 O4 1.496(7) 14_565 ?
S1 O4 1.496(7) . ?
O4 O2 1.194(12) 14_565 ?
O4 O3 1.516(12) 14_565 ?
O5 O5 0.69(2) 14_565 ?
C1 C2 1.330(9) . ?
C1 C6 1.391(8) . ?
C2 C4 1.371(9) . ?
C3 C8 1.357(7) . ?
C3 C13 1.366(7) . ?
C4 C10 1.369(9) . ?
C5 C7 1.345(8) . ?
C5 C14 1.376(9) . ?
C6 C16 1.372(7) . ?
C7 C15 1.362(7) . ?
C8 C12 1.361(7) . ?
C9 C14 1.366(7) . ?
C9 C17 1.374(7) . ?
C10 C16 1.410(7) . ?
C11 C18 1.372(6) . ?
C11 C12 1.384(7) . ?
C13 C18 1.400(6) . ?
C15 C17 1.382(7) . ?
C16 P1 1.781(5) . ?
C17 P1 1.807(4) . ?
C18 P1 1.801(4) . ?
O1 P1 1.507(3) . ?
O2 O4 1.194(12) 14_565 ?
O2 O3 1.292(15) 14_565 ?
O3 O2 1.292(15) 14_565 ?
O3 O4 1.516(12) 14_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 S1 O3 143.0(10) . 14_565 ?
O3 S1 O2 112.7(6) . . ?
O3 S1 O2 56.3(6) 14_565 . ?
O3 S1 O2 56.3(6) . 14_565 ?
O3 S1 O2 112.7(6) 14_565 14_565 ?
O2 S1 O2 149.2(10) . 14_565 ?
O3 S1 O5 96.9(7) . . ?
O3 S1 O5 119.7(7) 14_565 . ?
O2 S1 O5 104.3(7) . . ?
O2 S1 O5 105.6(7) 14_565 . ?
O3 S1 O5 119.7(7) . 14_565 ?
O3 S1 O5 96.9(7) 14_565 14_565 ?
O2 S1 O5 105.6(7) . 14_565 ?
O2 S1 O5 104.3(7) 14_565 14_565 ?
O5 S1 O5 27.5(8) . 14_565 ?
O3 S1 O4 64.1(6) . 14_565 ?
O3 S1 O4 94.3(6) 14_565 14_565 ?
O2 S1 O4 48.8(5) . 14_565 ?
O2 S1 O4 110.8(6) 14_565 14_565 ?
O5 S1 O4 113.5(5) . 14_565 ?
O5 S1 O4 135.2(6) 14_565 14_565 ?
O3 S1 O4 94.3(6) . . ?
O3 S1 O4 64.1(6) 14_565 . ?
O2 S1 O4 110.8(6) . . ?
O2 S1 O4 48.8(5) 14_565 . ?
O5 S1 O4 135.2(6) . . ?
O5 S1 O4 113.5(5) 14_565 . ?
O4 S1 O4 110.4(7) 14_565 . ?
O2 O4 S1 60.7(6) 14_565 . ?
O2 O4 O3 113.8(8) 14_565 14_565 ?
S1 O4 O3 53.3(5) . 14_565 ?
O5 O5 S1 76.3(4) 14_565 . ?
C2 C1 C6 120.3(6) . . ?
C1 C2 C4 122.2(7) . . ?
C8 C3 C13 121.4(5) . . ?
C10 C4 C2 117.7(6) . . ?
C7 C5 C14 120.3(5) . . ?
C16 C6 C1 120.7(5) . . ?
C5 C7 C15 121.4(6) . . ?
C3 C8 C12 120.3(5) . . ?
C14 C9 C17 121.1(6) . . ?
C4 C10 C16 122.4(5) . . ?
C18 C11 C12 120.8(5) . . ?
C8 C12 C11 119.5(4) . . ?
C3 C13 C18 119.1(4) . . ?
C9 C14 C5 118.9(6) . . ?
C7 C15 C17 119.3(5) . . ?
C6 C16 C10 116.8(5) . . ?
C6 C16 P1 121.5(4) . . ?
C10 C16 P1 121.5(4) . . ?
C9 C17 C15 119.0(4) . . ?
C9 C17 P1 121.1(4) . . ?
C15 C17 P1 119.6(4) . . ?
C11 C18 C13 118.9(4) . . ?
C11 C18 P1 122.9(4) . . ?
C13 C18 P1 118.2(3) . . ?
O1 P1 C16 107.3(2) . . ?
O1 P1 C18 111.8(2) . . ?
C16 P1 C18 109.5(2) . . ?
O1 P1 C17 112.29(19) . . ?
C16 P1 C17 107.7(2) . . ?
C18 P1 C17 108.2(2) . . ?
O4 O2 O3 114.5(9) 14_565 14_565 ?
O4 O2 S1 70.6(6) 14_565 . ?
O3 O2 S1 60.6(6) 14_565 . ?
O2 O3 S1 63.0(6) 14_565 . ?
O2 O3 O4 115.0(8) 14_565 14_565 ?
S1 O3 O4 62.6(5) . 14_565 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 S1 O4 O2 -36.4(9) . . . 14_565 ?
O3 S1 O4 O2 174.9(10) 14_565 . . 14_565 ?
O2 S1 O4 O2 -152.7(10) . . . 14_565 ?
O5 S1 O4 O2 68.0(11) . . . 14_565 ?
O5 S1 O4 O2 88.7(9) 14_565 . . 14_565 ?
O4 S1 O4 O2 -100.3(8) 14_565 . . 14_565 ?
O3 S1 O4 O3 148.7(9) . . . 14_565 ?
O2 S1 O4 O3 32.4(8) . . . 14_565 ?
O2 S1 O4 O3 -174.9(10) 14_565 . . 14_565 ?
O5 S1 O4 O3 -107.0(9) . . . 14_565 ?
O5 S1 O4 O3 -86.3(8) 14_565 . . 14_565 ?
O4 S1 O4 O3 84.8(6) 14_565 . . 14_565 ?
O3 S1 O5 O5 148(2) . . . 14_565 ?
O3 S1 O5 O5 -37(2) 14_565 . . 14_565 ?
O2 S1 O5 O5 -96(2) . . . 14_565 ?
O2 S1 O5 O5 91(2) 14_565 . . 14_565 ?
O4 S1 O5 O5 -147.3(19) 14_565 . . 14_565 ?
O4 S1 O5 O5 45(2) . . . 14_565 ?
C6 C1 C2 C4 -1.2(10) . . . . ?
C1 C2 C4 C10 -0.1(10) . . . . ?
C2 C1 C6 C16 2.3(9) . . . . ?
C14 C5 C7 C15 0.1(8) . . . . ?
C13 C3 C8 C12 0.2(9) . . . . ?
C2 C4 C10 C16 0.5(9) . . . . ?
C3 C8 C12 C11 1.7(8) . . . . ?
C18 C11 C12 C8 -1.8(8) . . . . ?
C8 C3 C13 C18 -1.9(8) . . . . ?
C17 C9 C14 C5 1.4(8) . . . . ?
C7 C5 C14 C9 -1.1(8) . . . . ?
C5 C7 C15 C17 0.6(8) . . . . ?
C1 C6 C16 C10 -1.8(8) . . . . ?
C1 C6 C16 P1 -176.9(4) . . . . ?
C4 C10 C16 C6 0.5(8) . . . . ?
C4 C10 C16 P1 175.5(5) . . . . ?
C14 C9 C17 C15 -0.6(7) . . . . ?
C14 C9 C17 P1 -174.8(4) . . . . ?
C7 C15 C17 C9 -0.4(7) . . . . ?
C7 C15 C17 P1 173.8(4) . . . . ?
C12 C11 C18 C13 0.1(7) . . . . ?
C12 C11 C18 P1 179.9(4) . . . . ?
C3 C13 C18 C11 1.7(7) . . . . ?
C3 C13 C18 P1 -178.1(4) . . . . ?
C6 C16 P1 O1 -16.3(5) . . . . ?
C10 C16 P1 O1 168.9(4) . . . . ?
C6 C16 P1 C18 -137.8(4) . . . . ?
C10 C16 P1 C18 47.4(5) . . . . ?
C6 C16 P1 C17 104.8(4) . . . . ?
C10 C16 P1 C17 -70.0(4) . . . . ?
C11 C18 P1 O1 156.6(4) . . . . ?
C13 C18 P1 O1 -23.6(5) . . . . ?
C11 C18 P1 C16 -84.6(4) . . . . ?
C13 C18 P1 C16 95.2(4) . . . . ?
C11 C18 P1 C17 32.5(5) . . . . ?
C13 C18 P1 C17 -147.7(4) . . . . ?
C9 C17 P1 O1 99.6(4) . . . . ?
C15 C17 P1 O1 -74.6(4) . . . . ?
C9 C17 P1 C16 -18.4(4) . . . . ?
C15 C17 P1 C16 167.5(3) . . . . ?
C9 C17 P1 C18 -136.6(4) . . . . ?
C15 C17 P1 C18 49.3(4) . . . . ?
O3 S1 O2 O4 -5.0(9) . . . 14_565 ?
O3 S1 O2 O4 134.7(11) 14_565 . . 14_565 ?
O2 S1 O2 O4 56.9(6) 14_565 . . 14_565 ?
O5 S1 O2 O4 -108.9(8) . . . 14_565 ?
O5 S1 O2 O4 -137.3(7) 14_565 . . 14_565 ?
O4 S1 O2 O4 99.3(9) . . . 14_565 ?
O3 S1 O2 O3 -139.6(11) . . . 14_565 ?
O2 S1 O2 O3 -77.8(7) 14_565 . . 14_565 ?
O5 S1 O2 O3 116.4(8) . . . 14_565 ?
O5 S1 O2 O3 88.0(8) 14_565 . . 14_565 ?
O4 S1 O2 O3 -134.7(11) 14_565 . . 14_565 ?
O4 S1 O2 O3 -35.4(8) . . . 14_565 ?
O3 S1 O3 O2 83.5(7) 14_565 . . 14_565 ?
O2 S1 O3 O2 147.1(11) . . . 14_565 ?
O5 S1 O3 O2 -104.2(8) . . . 14_565 ?
O5 S1 O3 O2 -87.8(9) 14_565 . . 14_565 ?
O4 S1 O3 O2 143.0(9) 14_565 . . 14_565 ?
O4 S1 O3 O2 32.4(8) . . . 14_565 ?
O3 S1 O3 O4 -59.5(4) 14_565 . . 14_565 ?
O2 S1 O3 O4 4.1(8) . . . 14_565 ?
O2 S1 O3 O4 -143.0(9) 14_565 . . 14_565 ?
O5 S1 O3 O4 112.8(6) . . . 14_565 ?
O5 S1 O3 O4 129.2(7) 14_565 . . 14_565 ?
O4 S1 O3 O4 -110.6(7) . . . 14_565 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 D1 O3 0.85 2.60 3.042(12) 113.3 12
O1 D1 O2 0.85 1.82 2.510(13) 136.7 7_565
O1 D1 O4 0.85 1.55 2.346(9) 155.1 12
O1 D1 S1 0.85 2.76 3.425(4) 136.7 7_565

_refine_diff_density_max         0.347
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.059



